6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

C23H45N5O5S — CID 18296390

About 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 18296390) has the molecular formula C23H45N5O5S and a molecular weight of 503.71 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 18296390
• Molecular Formula: C23H45N5O5S
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.31
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCSC)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)CC
• InChI: InChI=1S/C23H45N5O5S/c1-6-14(3)18(25)21(30)26-16(11-13-34-5)20(29)28-19(15(4)7-2)22(31)27-17(23(32)33)10-8-9-12-24/h14-19H,6-13,24-25H2,1-5H3,(H,26,30)(H,27,31)(H,28,29)(H,32,33)
• InChIKey: GJEGADNTMXZUOA-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 18296390) is 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is CCC(C)C(N)C(=O)NC(CCSC)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)CC.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The InChIKey is GJEGADNTMXZUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N5O5S/c1-6-14(3)18(25)21(30)26-16(11-13-34-5)20(29)28-19(15(4)7-2)22(31)27-17(23(32)33)10-8-9-12-24/h14-19H,6-13,24-25H2,1-5H3,(H,26,30)(H,27,31)(H,28,29)(H,32,33).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 503.71 g/mol, XLogP of 0.83, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18296390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).